methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate

C8H7F6NO4 — CID 14889131

IUPACmethyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H7F6NO4/c1-18-4(16)2-3-5(17)19-6(15-3,7(9,10)11)8(12,13)14/h3,15H,2H2,1H3/t3-/m0/s1
InChIKeyJBLMEDMAMGSUHR-VKHMYHEASA-N
MW295.14 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate

methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate (PubChem CID 14889131) has the molecular formula C8H7F6NO4 and a molecular weight of 295.14 g/mol. Its IUPAC name is methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
PubChem CID14889131
Molecular FormulaC8H7F6NO4
Molecular Weight295.14 g/mol
Exact Mass295.03
IUPAC Namemethyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H7F6NO4/c1-18-4(16)2-3-5(17)19-6(15-3,7(9,10)11)8(12,13)14/h3,15H,2H2,1H3/t3-/m0/s1
InChIKeyJBLMEDMAMGSUHR-VKHMYHEASA-N
XLogP0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate (CID 14889131) is methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate is COC(=O)C[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
The InChIKey is JBLMEDMAMGSUHR-VKHMYHEASA-N. The full InChI is InChI=1S/C8H7F6NO4/c1-18-4(16)2-3-5(17)19-6(15-3,7(9,10)11)8(12,13)14/h3,15H,2H2,1H3/t3-/m0/s1.
What are the key properties of methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate?
methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate has a molecular weight of 295.14 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 14889131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).